Calculation of low-lying electronic states of the MgN molecule in the effective-core-potential approximation

Zaitsevskii, Andréi; Dement'ev, A. I.; Zviadadze, G.N.; Dzevitskii, B. E.

doi:10.1007/bf00945198

Cited by 1 publication

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“…It has been pointed out by many authors [67][68][69][70][71] that diatomic molecules favor high-spin ground-state configurations as do atomic anions. 71 As is seen from Table II, the ground states of the AlX Ϫ anions follow the same trend as their neutral parents, and the ground states of the anions are the same as those of their isoelectronic neutral species.…”

Section: A Structure Of Anionsmentioning

confidence: 99%

Structure and stability of the AlX and AlX− species

Gutsev

Jena

Bartlett

1999

The Journal of Chemical Physics

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The electronic and geometrical structures of the ground and low-lying excited states of the diatomic AlX and AlX Ϫ series ͑XϭH, Li, Be, B, C, N, O, and F͒ are calculated by the coupled-cluster method with all singles and doubles and noniterative inclusion of triples using a large atomic natural orbital basis. All the ground-state AlX molecules except for AlF can attach an additional electron and form ground-state AlX Ϫ anions. The ground-state AlBe Ϫ , AlB Ϫ , AlC Ϫ , AlN Ϫ , and AlO Ϫ anions possess excited states that are stable toward autodetachment of an extra electron; AlBe Ϫ also has a second excited state. Low-lying excited states of all AlX but AlN can attach an extra electron and form anionic states that are stable with respect to their neutral ͑excited͒ parent states. The ground-state AlLi Ϫ , AlBe Ϫ , AlB Ϫ , AlN Ϫ , and AlO Ϫ anions are found to be thermodynamically more stable than their neutral parents. The most stable is AlO Ϫ , whose dissociation energy to AlϩO Ϫ is 6.4 eV. Correspondingly, AlO possesses the largest electron affinity ͑2.65 eV͒ in the series.

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